2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid

C11H23N3O7S — CID 163497196

IUPAC2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
SMILESCOC1CCC2(CC1)OCC(CN=C(N)N)O2.O=S(=O)(O)O
InChIInChI=1S/C11H21N3O3.H2O4S/c1-15-8-2-4-11(5-3-8)16-7-9(17-11)6-14-10(12)13;1-5(2,3)4/h8-9H,2-7H2,1H3,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyCRSSNSNKMGMFKN-UHFFFAOYSA-N
MW341.39 g/mol
LogP-0.69
Rot. Bonds3

About 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid

2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid (PubChem CID 163497196) has the molecular formula C11H23N3O7S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid.

Molecular Properties

Compound Name2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
PubChem CID163497196
Molecular FormulaC11H23N3O7S
Molecular Weight341.39 g/mol
Exact Mass341.13
IUPAC Name2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid
SMILESCOC1CCC2(CC1)OCC(CN=C(N)N)O2.O=S(=O)(O)O
InChIInChI=1S/C11H21N3O3.H2O4S/c1-15-8-2-4-11(5-3-8)16-7-9(17-11)6-14-10(12)13;1-5(2,3)4/h8-9H,2-7H2,1H3,(H4,12,13,14);(H2,1,2,3,4)
InChIKeyCRSSNSNKMGMFKN-UHFFFAOYSA-N
XLogP-0.69
TPSA166.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The IUPAC name of 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid (CID 163497196) is 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid.
What is the SMILES notation for 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The canonical SMILES for 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid is COC1CCC2(CC1)OCC(CN=C(N)N)O2.O=S(=O)(O)O.
What is the InChIKey of 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
The InChIKey is CRSSNSNKMGMFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3.H2O4S/c1-15-8-2-4-11(5-3-8)16-7-9(17-11)6-14-10(12)13;1-5(2,3)4/h8-9H,2-7H2,1H3,(H4,12,13,14);(H2,1,2,3,4).
What are the key properties of 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid?
2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid has a molecular weight of 341.39 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-1,4-dioxaspiro[4.5]decan-3-yl)methyl]guanidine;sulfuric acid is sourced from PubChem (CID 163497196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).